4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one

C9H15N3O3 — CID 136805771

IUPAC4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O3/c1-15-5-7(13)2-3-10-8-4-9(14)12-6-11-8/h4,6-7,13H,2-3,5H2,1H3,(H2,10,11,12,14)
InChIKeyNQHMBKCBKWGLOU-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.42
Rot. Bonds6

About 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one

4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136805771) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
PubChem CID136805771
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O3/c1-15-5-7(13)2-3-10-8-4-9(14)12-6-11-8/h4,6-7,13H,2-3,5H2,1H3,(H2,10,11,12,14)
InChIKeyNQHMBKCBKWGLOU-UHFFFAOYSA-N
XLogP-0.42
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one (CID 136805771) is 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one is COCC(O)CCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is NQHMBKCBKWGLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-15-5-7(13)2-3-10-8-4-9(14)12-6-11-8/h4,6-7,13H,2-3,5H2,1H3,(H2,10,11,12,14).
What are the key properties of 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 213.24 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).